1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-6-ol

• ChemBase编号: 429683
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(c(nn(c1)CCO)C)CN1CC(CN(C(=O)c2c[nH]cc2)CC1)O
• Canonical SMILES: OCCn1nc(c(c1)CN1CCN(CC(C1)O)C(=O)c1c[nH]cc1)C
• InChI: InChI=1S/C17H25N5O3/c1-13-15(10-22(19-13)6-7-23)9-20-4-5-21(12-16(24)11-20)17(25)14-2-3-18-8-14/h2-3,8,10,16,18,23-24H,4-7,9,11-12H2,1H3
• InChIKey: ATQOLADSOKUCIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-{[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl}-4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-6-ol
• 别名: 1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-4-(1H-pyrrol-3-ylcarbonyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.253391
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3163724
• LogD (pH = 7.4): -0.9748925
• Log P: -0.8384917
• 摩尔折射率: 106.101 cm^3
• 极化性: 35.768486 Å^3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -2.4
• LOG S: -0.99
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5